Compound Detail
CHEMBL3358863
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Basic Information
| ChEMBL ID | CHEMBL3358863 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KHNDKFGFIXWFLP-UHFFFAOYSA-N |
2
Targets
3
Activities
1
Assay Types
2
PK Parameters
6
Publications
0
Known Names
Molecular Properties
331.8
MW (Da)
4.46
ALogP
3
HBA
2
HBD
49.3
PSA (Ų)
0.87
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| L-lactate dehydrogenase A chain CHEMBL4835 | IC50 | 5.4 | 5.4 | 4000.0 | 2 |
| L-lactate dehydrogenase B chain CHEMBL4940 | IC50 | 4.75 | 4.75 | 18000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Fu | 0.006 | - | Rattus norvegicus |
| Fu | 0.003 | - | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| L-lactate dehydrogenase A chain | IC50 | = | 4000.0 | nM | 5.4 | Inhibition of human LDH-A by biochemical assay | 25467161 |
| L-lactate dehydrogenase A chain | IC50 | = | 4000.0 | nM | 5.4 | Inhibition of human recombinant carboxy-terminal His-tagged LDHA by UV endpoint ... | 27774125 |
| L-lactate dehydrogenase B chain | IC50 | = | 18000.0 | nM | 4.75 | Inhibition of human recombinant carboxy-terminal His-tagged LDHB by UV endpoint ... | 27774125 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25467161 | 10.1016/j.bmcl.2014.10.067 | Plasma | 2 |
| 25467161 | 10.1016/j.bmcl.2014.10.067 | MDCK | 2 |
| 25467161 | 10.1016/j.bmcl.2014.10.067 | L-lactate dehydrogenase A chain | 1 |
| 25467161 | 10.1016/j.bmcl.2014.10.067 | No relevant target | 1 |
| 27774125 | 10.1021/acsmedchemlett.6b00190 | L-lactate dehydrogenase A chain | 1 |
| 27774125 | 10.1021/acsmedchemlett.6b00190 | L-lactate dehydrogenase B chain | 1 |
Data from ChEMBL 36 via Core Engine